[(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate

C14H22O5 — CID 11323185

IUPAC[(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C[C@]2(C)O[C@](C)([C@H]1O)[C@H]1O[C@H]12
InChIInChI=1S/C14H22O5/c1-12(2,3)11(16)17-7-6-13(4)9-10(18-9)14(5,19-13)8(7)15/h7-10,15H,6H2,1-5H3/t7-,8-,9+,10-,13-,14+/m0/s1
InChIKeyCXMSNEHOXZMRCB-PMDHNFMNSA-N
MW270.32 g/mol
LogP1.02
Rot. Bonds1

About [(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate

[(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate (PubChem CID 11323185) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate
PubChem CID11323185
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C[C@]2(C)O[C@](C)([C@H]1O)[C@H]1O[C@H]12
InChIInChI=1S/C14H22O5/c1-12(2,3)11(16)17-7-6-13(4)9-10(18-9)14(5,19-13)8(7)15/h7-10,15H,6H2,1-5H3/t7-,8-,9+,10-,13-,14+/m0/s1
InChIKeyCXMSNEHOXZMRCB-PMDHNFMNSA-N
XLogP1.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate (CID 11323185) is [(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1C[C@]2(C)O[C@](C)([C@H]1O)[C@H]1O[C@H]12.
What is the InChIKey of [(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate?
The InChIKey is CXMSNEHOXZMRCB-PMDHNFMNSA-N. The full InChI is InChI=1S/C14H22O5/c1-12(2,3)11(16)17-7-6-13(4)9-10(18-9)14(5,19-13)8(7)15/h7-10,15H,6H2,1-5H3/t7-,8-,9+,10-,13-,14+/m0/s1.
What are the key properties of [(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate?
[(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate has a molecular weight of 270.32 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6S,7S)-6-hydroxy-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11323185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).